ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate

C13H24O5 — CID 122517339

IUPACethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
SMILESCCCC(OC(=O)OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-6-9-10(18-12(15)17-8-3)13(4,5)11(14)16-7-2/h10H,6-9H2,1-5H3
InChIKeyMLEWRCXWISDYKT-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.92
Rot. Bonds7

About ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate

ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate (PubChem CID 122517339) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
PubChem CID122517339
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
SMILESCCCC(OC(=O)OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-6-9-10(18-12(15)17-8-3)13(4,5)11(14)16-7-2/h10H,6-9H2,1-5H3
InChIKeyMLEWRCXWISDYKT-UHFFFAOYSA-N
XLogP2.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate
CID 122517265
ethane;ethyl heptan-4-yl carbonate
CID 143752690
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
CID 122517299
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane
CID 157484734
1-ethoxybutyl ethyl carbonate
CID 87247979
ethyl (3R)-5-hydroxy-2,2-dimethyl-3-trimethylsilyloxypentanoate
CID 101484310
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)pentanoate
CID 122517412
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate (CID 122517339) is ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate is CCCC(OC(=O)OCC)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate?
The InChIKey is MLEWRCXWISDYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-9-10(18-12(15)17-8-3)13(4,5)11(14)16-7-2/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate?
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate has a molecular weight of 260.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate is sourced from PubChem (CID 122517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).